REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2q4k_1_C DATA FIRST_RESID 31 DATA SEQUENCE AADXDPWLVF DARTTPATEL DAWLAKYPPS QVTRYGDPGS PNSEPVGWIA DATA SEQUENCE VYGQGYSPNS GDVQGLQAAW EALQTSGRPI TPGTLRQLAI THHVLSGKWL DATA SEQUENCE XHLAPGFKLD HAWAGIARAV VEGRLQVAKV SPRAKEGGRQ VICVYTDDFT DATA SEQUENCE DRLGVLEADS AIRAAGIKCL LTYKPDVYTY LGIYRANRWH LCPTLYESRF DATA SEQUENCE QLGGSARGSR VLDRANNVEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.637 177.584 0.089 0.000 1.274 31 A CA 0.000 52.085 52.037 0.079 0.000 0.836 31 A CB 0.000 19.052 19.000 0.086 0.000 0.831 32 A N -0.129 122.750 122.820 0.099 0.000 2.024 32 A HA 0.290 4.610 4.320 -0.000 0.000 0.220 32 A C 0.796 178.447 177.584 0.111 0.000 1.164 32 A CA 2.743 54.837 52.037 0.095 0.000 0.643 32 A CB -0.428 18.628 19.000 0.094 0.000 0.806 32 A HN 1.190 nan 8.150 nan 0.000 0.451 36 P HA 0.328 nan 4.420 nan 0.000 0.274 36 P C -0.727 176.833 177.300 0.433 0.000 1.237 36 P CA -0.191 63.005 63.100 0.161 0.000 0.793 36 P CB 0.483 32.247 31.700 0.108 0.000 0.977 37 W N 0.827 122.164 121.300 0.062 0.000 2.736 37 W HA 0.446 5.106 4.660 -0.000 0.000 0.335 37 W C -0.735 175.816 176.519 0.054 0.000 1.059 37 W CA -0.625 56.772 57.345 0.086 0.000 1.226 37 W CB 0.595 30.139 29.460 0.139 0.000 1.416 37 W HN 0.150 nan 8.180 nan 0.000 0.505 38 L N 3.484 124.857 121.223 0.251 0.000 2.283 38 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 38 L C -0.248 176.857 176.870 0.391 0.000 1.073 38 L CA -0.427 54.530 54.840 0.194 0.000 0.822 38 L CB 0.197 42.260 42.059 0.007 0.000 1.186 38 L HN 0.010 nan 8.230 nan 0.000 0.436 39 V N 4.086 124.169 119.914 0.282 0.000 2.769 39 V HA 0.445 4.565 4.120 -0.000 0.000 0.312 39 V C -0.927 175.012 176.094 -0.258 0.000 1.061 39 V CA -0.716 61.608 62.300 0.040 0.000 0.931 39 V CB 2.367 34.126 31.823 -0.108 0.000 1.010 39 V HN 0.409 nan 8.190 nan 0.000 0.433 40 F N 3.100 122.645 119.950 -0.676 0.000 2.553 40 F HA 0.535 5.062 4.527 -0.000 0.000 0.335 40 F C -0.662 174.842 175.800 -0.492 0.000 1.148 40 F CA -0.682 56.812 58.000 -0.842 0.000 0.963 40 F CB 1.325 39.436 39.000 -1.481 0.000 1.217 40 F HN 0.532 nan 8.300 nan 0.000 0.441 41 D N 4.695 124.844 120.400 -0.417 0.000 2.427 41 D HA 0.378 5.018 4.640 -0.000 0.000 0.226 41 D C 0.676 176.918 176.300 -0.096 0.000 1.076 41 D CA -0.030 53.924 54.000 -0.077 0.000 0.849 41 D CB 1.871 42.719 40.800 0.079 0.000 1.052 41 D HN 0.642 nan 8.370 nan 0.000 0.515 42 A N 4.435 127.323 122.820 0.113 0.000 2.216 42 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 42 A C 1.809 179.436 177.584 0.071 0.000 1.160 42 A CA 0.617 52.735 52.037 0.134 0.000 0.725 42 A CB -0.177 18.932 19.000 0.182 0.000 0.784 42 A HN 0.600 nan 8.150 nan 0.000 0.472 43 R N -1.308 119.244 120.500 0.087 0.000 2.339 43 R HA 0.009 4.349 4.340 -0.000 0.000 0.199 43 R C 1.198 177.512 176.300 0.024 0.000 1.018 43 R CA 1.272 57.418 56.100 0.076 0.000 1.036 43 R CB -0.102 30.270 30.300 0.119 0.000 0.899 43 R HN 0.443 nan 8.270 nan 0.000 0.473 44 T N -1.484 113.055 114.554 -0.025 0.000 3.416 44 T HA 0.065 4.415 4.350 -0.000 0.000 0.298 44 T C -0.474 174.151 174.700 -0.124 0.000 0.874 44 T CA -0.162 61.901 62.100 -0.060 0.000 0.901 44 T CB 0.538 69.374 68.868 -0.054 0.000 1.215 44 T HN -0.017 nan 8.240 nan 0.000 0.677 45 T N 3.727 118.164 114.554 -0.196 0.000 2.863 45 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 45 T C -2.972 171.675 174.700 -0.089 0.000 1.009 45 T CA -1.230 60.704 62.100 -0.277 0.000 0.989 45 T CB 1.641 70.042 68.868 -0.778 0.000 1.004 45 T HN -0.079 nan 8.240 nan 0.000 0.455 46 P HA 0.155 nan 4.420 nan 0.000 0.257 46 P C 0.653 178.051 177.300 0.163 0.000 1.189 46 P CA -0.031 63.103 63.100 0.056 0.000 0.780 46 P CB 0.120 31.845 31.700 0.042 0.000 0.772 47 A N 4.135 127.046 122.820 0.151 0.000 1.958 47 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 47 A C 1.948 179.597 177.584 0.109 0.000 1.178 47 A CA 2.504 54.634 52.037 0.156 0.000 0.642 47 A CB -1.727 17.317 19.000 0.074 0.000 0.816 47 A HN 0.543 nan 8.150 nan 0.000 0.453 48 T N -2.297 112.308 114.554 0.085 0.000 3.139 48 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 48 T C 1.211 175.965 174.700 0.091 0.000 1.164 48 T CA 1.361 63.498 62.100 0.062 0.000 1.075 48 T CB -0.228 68.668 68.868 0.047 0.000 0.904 48 T HN 0.682 nan 8.240 nan 0.000 0.540 49 E N -0.069 120.230 120.200 0.166 0.000 2.276 49 E HA 0.160 4.510 4.350 -0.000 0.000 0.193 49 E C 1.804 178.548 176.600 0.239 0.000 0.983 49 E CA -0.024 56.513 56.400 0.229 0.000 0.861 49 E CB -0.124 29.752 29.700 0.293 0.000 0.817 49 E HN 0.297 nan 8.360 nan 0.000 0.485 50 L N 2.184 123.438 121.223 0.050 0.000 1.976 50 L HA -0.305 4.035 4.340 -0.000 0.000 0.223 50 L C 1.377 178.240 176.870 -0.012 0.000 1.081 50 L CA 2.263 56.913 54.840 -0.315 0.000 0.784 50 L CB -0.539 41.216 42.059 -0.507 0.000 0.896 50 L HN -0.003 nan 8.230 nan 0.000 0.438 51 D N -0.350 120.042 120.400 -0.015 0.000 2.157 51 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 51 D C 2.142 178.478 176.300 0.060 0.000 1.004 51 D CA 1.883 55.889 54.000 0.009 0.000 0.854 51 D CB -0.392 40.405 40.800 -0.006 0.000 0.936 51 D HN 0.589 nan 8.370 nan 0.000 0.446 52 A N -0.629 122.253 122.820 0.104 0.000 1.969 52 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 52 A C 2.035 179.715 177.584 0.161 0.000 1.169 52 A CA 1.223 53.323 52.037 0.106 0.000 0.635 52 A CB -1.025 18.046 19.000 0.118 0.000 0.810 52 A HN 0.448 nan 8.150 nan 0.000 0.445 53 W N 0.602 121.943 121.300 0.069 0.000 2.378 53 W HA -0.087 4.573 4.660 0.000 0.000 0.313 53 W C 1.735 178.342 176.519 0.147 0.000 1.197 53 W CA 1.715 59.163 57.345 0.172 0.000 1.304 53 W CB -0.432 29.194 29.460 0.276 0.000 1.148 53 W HN 0.230 nan 8.180 nan 0.000 0.494 54 L N 0.619 121.921 121.223 0.132 0.000 2.079 54 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 54 L C 2.655 179.472 176.870 -0.089 0.000 1.081 54 L CA 1.572 56.385 54.840 -0.046 0.000 0.752 54 L CB -1.328 40.738 42.059 0.012 0.000 0.896 54 L HN 0.126 nan 8.230 nan 0.000 0.433 55 A N -0.031 122.751 122.820 -0.063 0.000 1.873 55 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 55 A C 2.395 179.881 177.584 -0.165 0.000 1.186 55 A CA 1.807 53.795 52.037 -0.082 0.000 0.616 55 A CB -0.403 18.567 19.000 -0.051 0.000 0.823 55 A HN 0.318 nan 8.150 nan 0.000 0.442 56 K N -1.897 118.343 120.400 -0.266 0.000 2.097 56 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 56 K C -0.275 175.917 176.600 -0.679 0.000 1.050 56 K CA 1.178 57.158 56.287 -0.511 0.000 0.938 56 K CB -0.132 31.947 32.500 -0.702 0.000 0.718 56 K HN 0.526 nan 8.250 nan 0.000 0.442 57 Y N 1.307 121.442 120.300 -0.275 0.000 2.557 57 Y HA 0.320 4.870 4.550 -0.000 0.000 0.352 57 Y C -2.431 173.283 175.900 -0.311 0.000 0.918 57 Y CA -3.085 54.821 58.100 -0.323 0.000 1.232 57 Y CB 0.358 38.520 38.460 -0.497 0.000 1.235 57 Y HN 0.061 nan 8.280 nan 0.000 0.596 58 P HA 0.033 nan 4.420 nan 0.000 0.268 58 P C -2.092 175.148 177.300 -0.100 0.000 1.205 58 P CA -1.086 61.976 63.100 -0.063 0.000 0.771 58 P CB 1.935 33.618 31.700 -0.028 0.000 0.858 59 P HA -0.141 nan 4.420 nan 0.000 0.215 59 P C 1.386 178.593 177.300 -0.155 0.000 1.157 59 P CA 1.414 64.371 63.100 -0.238 0.000 0.863 59 P CB -0.330 31.118 31.700 -0.419 0.000 0.787 60 S N -0.231 115.405 115.700 -0.106 0.000 2.484 60 S HA -0.159 4.311 4.470 -0.000 0.000 0.250 60 S C 1.811 176.375 174.600 -0.061 0.000 0.995 60 S CA 1.220 59.376 58.200 -0.072 0.000 0.967 60 S CB -0.486 62.695 63.200 -0.031 0.000 0.752 60 S HN 0.304 nan 8.310 nan 0.000 0.517 61 Q N -0.218 119.545 119.800 -0.062 0.000 2.471 61 Q HA 0.259 4.599 4.340 -0.000 0.000 0.241 61 Q C 0.550 176.518 176.000 -0.053 0.000 0.886 61 Q CA 0.165 55.940 55.803 -0.047 0.000 0.953 61 Q CB -0.300 28.418 28.738 -0.034 0.000 1.108 61 Q HN 0.337 nan 8.270 nan 0.000 0.575 62 V N 3.885 123.758 119.914 -0.069 0.000 2.557 62 V HA 0.032 4.152 4.120 -0.000 0.000 0.301 62 V C 0.667 176.699 176.094 -0.104 0.000 1.026 62 V CA 0.556 62.815 62.300 -0.070 0.000 1.137 62 V CB 0.260 32.026 31.823 -0.095 0.000 0.917 62 V HN 0.349 nan 8.190 nan 0.000 0.484 63 T N 2.531 117.033 114.554 -0.087 0.000 2.895 63 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 63 T C 0.810 175.400 174.700 -0.183 0.000 1.014 63 T CA -0.813 61.219 62.100 -0.113 0.000 1.037 63 T CB 1.797 70.634 68.868 -0.053 0.000 1.006 63 T HN 0.472 nan 8.240 nan 0.000 0.468 64 R N 0.917 121.240 120.500 -0.296 0.000 2.103 64 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 64 R C 0.498 176.396 176.300 -0.671 0.000 1.142 64 R CA 1.810 57.576 56.100 -0.555 0.000 0.960 64 R CB -0.875 28.962 30.300 -0.771 0.000 0.858 64 R HN 0.829 nan 8.270 nan 0.000 0.439 65 Y N -0.795 119.477 120.300 -0.047 0.000 2.681 65 Y HA 0.377 4.927 4.550 -0.000 0.000 0.267 65 Y C 0.917 176.809 175.900 -0.013 0.000 1.166 65 Y CA -0.377 57.708 58.100 -0.025 0.000 1.209 65 Y CB 0.475 38.919 38.460 -0.025 0.000 1.161 65 Y HN 0.277 nan 8.280 nan 0.000 0.534 66 G N 1.128 109.958 108.800 0.050 0.000 2.366 66 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.299 66 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.299 66 G C -0.298 174.639 174.900 0.062 0.000 1.020 66 G CA 0.170 45.300 45.100 0.050 0.000 1.026 66 G HN 0.305 nan 8.290 nan 0.000 0.512 67 D N 0.356 120.792 120.400 0.060 0.000 2.400 67 D HA 0.231 4.871 4.640 -0.000 0.000 0.238 67 D C -1.903 174.416 176.300 0.032 0.000 1.157 67 D CA -0.637 53.393 54.000 0.050 0.000 0.889 67 D CB 0.356 41.182 40.800 0.043 0.000 1.199 67 D HN 0.132 nan 8.370 nan 0.000 0.436 68 P HA 0.087 nan 4.420 nan 0.000 0.261 68 P C 0.814 178.122 177.300 0.014 0.000 1.183 68 P CA 0.754 63.866 63.100 0.019 0.000 0.761 68 P CB 0.510 32.219 31.700 0.015 0.000 0.785 69 G N 1.637 110.445 108.800 0.013 0.000 2.218 69 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 69 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 69 G C 0.360 175.265 174.900 0.007 0.000 0.994 69 G CA -0.242 44.862 45.100 0.008 0.000 0.637 69 G HN 0.551 nan 8.290 nan 0.000 0.505 70 S N 2.263 117.971 115.700 0.014 0.000 2.580 70 S HA 0.484 4.954 4.470 -0.000 0.000 0.274 70 S C -0.514 174.104 174.600 0.029 0.000 1.329 70 S CA -0.283 57.926 58.200 0.015 0.000 1.036 70 S CB 1.756 64.966 63.200 0.017 0.000 0.919 70 S HN 0.289 nan 8.310 nan 0.000 0.515 71 P HA -0.040 nan 4.420 nan 0.000 0.230 71 P C -0.339 177.041 177.300 0.133 0.000 1.158 71 P CA 0.670 63.804 63.100 0.056 0.000 0.769 71 P CB -0.148 31.571 31.700 0.032 0.000 0.807 72 N N -0.336 118.431 118.700 0.111 0.000 2.342 72 N HA 0.132 4.872 4.740 -0.000 0.000 0.293 72 N C 0.421 175.971 175.510 0.067 0.000 1.026 72 N CA -0.517 52.596 53.050 0.105 0.000 0.857 72 N CB 1.712 40.241 38.487 0.069 0.000 1.256 72 N HN -0.170 nan 8.380 nan 0.000 0.484 73 S N -0.154 115.587 115.700 0.068 0.000 2.503 73 S HA 0.102 4.572 4.470 -0.000 0.000 0.215 73 S C 0.365 174.998 174.600 0.056 0.000 1.003 73 S CA 0.001 58.235 58.200 0.056 0.000 0.910 73 S CB 0.204 63.436 63.200 0.053 0.000 0.790 73 S HN 0.542 nan 8.310 nan 0.000 0.514 74 E N 2.372 122.606 120.200 0.057 0.000 2.222 74 E HA 0.478 4.828 4.350 -0.000 0.000 0.272 74 E C -2.839 173.794 176.600 0.055 0.000 0.982 74 E CA -2.515 53.921 56.400 0.060 0.000 0.842 74 E CB 1.125 30.860 29.700 0.058 0.000 1.144 74 E HN 0.124 nan 8.360 nan 0.000 0.397 75 P HA 0.052 nan 4.420 nan 0.000 0.269 75 P C -0.835 176.475 177.300 0.017 0.000 1.215 75 P CA -0.056 63.071 63.100 0.045 0.000 0.780 75 P CB 0.592 32.370 31.700 0.129 0.000 0.898 76 V N 2.234 122.111 119.914 -0.063 0.000 2.524 76 V HA 0.342 4.462 4.120 -0.000 0.000 0.297 76 V C 1.211 177.236 176.094 -0.114 0.000 1.035 76 V CA -0.016 62.273 62.300 -0.017 0.000 0.867 76 V CB 1.479 33.274 31.823 -0.046 0.000 1.004 76 V HN 0.767 nan 8.190 nan 0.000 0.426 77 G N 3.282 112.101 108.800 0.031 0.000 2.430 77 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 77 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 77 G C 0.012 174.566 174.900 -0.576 0.000 1.146 77 G CA 0.526 45.535 45.100 -0.153 0.000 0.793 77 G HN 0.542 nan 8.290 nan 0.000 0.537 78 W N -1.591 119.336 121.300 -0.623 0.000 3.066 78 W HA 0.629 5.289 4.660 -0.000 0.000 0.330 78 W C -1.104 175.123 176.519 -0.487 0.000 1.253 78 W CA -1.015 55.887 57.345 -0.738 0.000 1.187 78 W CB 1.217 29.913 29.460 -1.273 0.000 1.434 78 W HN -0.262 nan 8.180 nan 0.000 0.572 79 I N 2.798 123.345 120.570 -0.038 0.000 2.406 79 I HA 0.767 4.937 4.170 -0.000 0.000 0.290 79 I C -0.085 176.093 176.117 0.101 0.000 0.999 79 I CA -0.748 60.557 61.300 0.009 0.000 1.124 79 I CB 1.207 39.084 38.000 -0.205 0.000 1.289 79 I HN 0.441 nan 8.210 nan 0.000 0.441 80 A N 5.596 128.599 122.820 0.306 0.000 2.556 80 A HA 0.887 5.206 4.320 -0.000 0.000 0.294 80 A C -1.424 176.296 177.584 0.227 0.000 1.091 80 A CA -0.551 51.655 52.037 0.282 0.000 0.704 80 A CB 2.096 21.121 19.000 0.041 0.000 1.300 80 A HN 0.366 nan 8.150 nan 0.000 0.406 81 V N 1.932 121.954 119.914 0.180 0.000 2.443 81 V HA 0.434 4.554 4.120 -0.000 0.000 0.293 81 V C -1.538 174.582 176.094 0.045 0.000 1.021 81 V CA -0.564 61.735 62.300 -0.002 0.000 0.848 81 V CB 1.062 32.859 31.823 -0.043 0.000 0.998 81 V HN 0.708 nan 8.190 nan 0.000 0.424 82 Y N 2.347 122.640 120.300 -0.011 0.000 2.323 82 Y HA 0.749 5.299 4.550 -0.000 0.000 0.331 82 Y C 0.869 176.771 175.900 0.003 0.000 1.092 82 Y CA -1.180 56.851 58.100 -0.116 0.000 1.150 82 Y CB 1.636 40.074 38.460 -0.036 0.000 1.200 82 Y HN 0.702 nan 8.280 nan 0.000 0.472 83 G N 1.794 110.698 108.800 0.173 0.000 2.410 83 G HA2 0.373 4.333 3.960 -0.000 0.000 0.330 83 G HA3 0.373 4.333 3.960 -0.000 0.000 0.330 83 G C -0.878 174.131 174.900 0.183 0.000 1.142 83 G CA -0.934 44.256 45.100 0.151 0.000 0.902 83 G HN 0.614 nan 8.290 nan 0.000 0.491 84 Q N -0.628 119.251 119.800 0.132 0.000 2.326 84 Q HA 0.286 4.626 4.340 -0.000 0.000 0.314 84 Q C 1.465 177.533 176.000 0.114 0.000 1.091 84 Q CA 1.632 57.501 55.803 0.110 0.000 0.974 84 Q CB 0.588 29.370 28.738 0.073 0.000 1.220 84 Q HN 1.236 nan 8.270 nan 0.000 0.398 85 G N 1.370 110.225 108.800 0.092 0.000 2.284 85 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.247 85 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.247 85 G C -0.250 174.697 174.900 0.080 0.000 1.012 85 G CA 0.264 45.405 45.100 0.069 0.000 0.618 85 G HN 0.704 nan 8.290 nan 0.000 0.521 86 Y N 2.905 123.210 120.300 0.008 0.000 2.712 86 Y HA 0.392 4.942 4.550 -0.000 0.000 0.333 86 Y C 0.512 176.375 175.900 -0.062 0.000 1.225 86 Y CA 0.266 58.352 58.100 -0.024 0.000 1.499 86 Y CB 0.610 39.055 38.460 -0.026 0.000 1.288 86 Y HN 1.087 nan 8.280 nan 0.000 0.575 87 S N 6.001 121.192 115.700 -0.849 0.000 2.586 87 S HA 0.468 4.938 4.470 -0.000 0.000 0.277 87 S C -3.265 170.970 174.600 -0.609 0.000 1.131 87 S CA -1.430 56.321 58.200 -0.749 0.000 0.848 87 S CB 1.265 64.271 63.200 -0.324 0.000 1.091 87 S HN 0.667 nan 8.310 nan 0.000 0.453 88 P HA 0.301 nan 4.420 nan 0.000 0.270 88 P C -0.499 176.716 177.300 -0.141 0.000 1.242 88 P CA 0.109 63.055 63.100 -0.256 0.000 0.768 88 P CB 0.315 31.901 31.700 -0.190 0.000 0.820 89 N N 1.599 120.251 118.700 -0.079 0.000 2.203 89 N HA -0.017 4.723 4.740 -0.000 0.000 0.207 89 N C 0.461 175.997 175.510 0.043 0.000 1.130 89 N CA -0.219 52.828 53.050 -0.005 0.000 0.861 89 N CB 0.111 38.611 38.487 0.022 0.000 1.005 89 N HN 0.311 nan 8.380 nan 0.000 0.507 90 S N -1.605 114.101 115.700 0.010 0.000 2.525 90 S HA 0.186 4.656 4.470 -0.000 0.000 0.282 90 S C 0.960 175.601 174.600 0.067 0.000 1.324 90 S CA 0.712 58.926 58.200 0.024 0.000 1.025 90 S CB 0.048 63.245 63.200 -0.005 0.000 0.820 90 S HN 0.496 nan 8.310 nan 0.000 0.514 91 G N 0.956 109.787 108.800 0.051 0.000 3.306 91 G HA2 0.362 4.322 3.960 -0.000 0.000 0.202 91 G HA3 0.362 4.322 3.960 -0.000 0.000 0.202 91 G C -0.993 173.920 174.900 0.021 0.000 1.673 91 G CA 0.158 45.314 45.100 0.093 0.000 0.776 91 G HN 0.688 nan 8.290 nan 0.000 0.740 92 D N -0.298 120.117 120.400 0.023 0.000 2.443 92 D HA 0.395 5.035 4.640 -0.000 0.000 0.281 92 D C 1.246 177.459 176.300 -0.145 0.000 1.210 92 D CA -0.459 53.529 54.000 -0.021 0.000 0.875 92 D CB 1.073 41.923 40.800 0.082 0.000 1.125 92 D HN -0.014 nan 8.370 nan 0.000 0.503 93 V N 1.988 121.753 119.914 -0.248 0.000 2.490 93 V HA -0.229 3.890 4.120 -0.000 0.000 0.250 93 V C 2.460 178.390 176.094 -0.274 0.000 1.061 93 V CA 1.896 63.968 62.300 -0.381 0.000 1.064 93 V CB -0.489 30.961 31.823 -0.621 0.000 0.670 93 V HN 0.612 nan 8.190 nan 0.000 0.461 94 Q N 0.604 120.290 119.800 -0.190 0.000 2.030 94 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 94 Q C 2.275 178.168 176.000 -0.178 0.000 0.986 94 Q CA 2.334 58.058 55.803 -0.132 0.000 0.843 94 Q CB -0.555 28.136 28.738 -0.079 0.000 0.904 94 Q HN 0.600 nan 8.270 nan 0.000 0.420 95 G N 1.422 110.076 108.800 -0.244 0.000 2.422 95 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.218 95 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.218 95 G C 1.399 175.828 174.900 -0.784 0.000 1.146 95 G CA 0.873 45.754 45.100 -0.366 0.000 0.769 95 G HN 0.391 nan 8.290 nan 0.000 0.547 96 L N 0.377 121.046 121.223 -0.923 0.000 2.012 96 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 96 L C 2.895 179.671 176.870 -0.156 0.000 1.073 96 L CA 1.958 56.446 54.840 -0.587 0.000 0.748 96 L CB -0.473 41.397 42.059 -0.315 0.000 0.891 96 L HN 0.164 nan 8.230 nan 0.000 0.431 97 Q N -0.220 119.519 119.800 -0.103 0.000 2.061 97 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 97 Q C 2.326 178.382 176.000 0.094 0.000 0.984 97 Q CA 1.888 57.728 55.803 0.061 0.000 0.846 97 Q CB -0.862 27.895 28.738 0.032 0.000 0.902 97 Q HN 0.691 nan 8.270 nan 0.000 0.421 98 A N 1.253 124.080 122.820 0.011 0.000 1.877 98 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 98 A C 2.381 180.002 177.584 0.061 0.000 1.186 98 A CA 2.169 54.223 52.037 0.028 0.000 0.620 98 A CB -0.802 18.203 19.000 0.009 0.000 0.822 98 A HN 0.386 nan 8.150 nan 0.000 0.443 99 A N -1.579 121.297 122.820 0.093 0.000 1.933 99 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 99 A C 2.130 179.815 177.584 0.167 0.000 1.175 99 A CA 1.366 53.498 52.037 0.160 0.000 0.628 99 A CB -0.846 18.339 19.000 0.309 0.000 0.814 99 A HN 0.886 nan 8.150 nan 0.000 0.444 100 W N 0.694 121.984 121.300 -0.017 0.000 2.436 100 W HA -0.095 4.565 4.660 -0.000 0.000 0.284 100 W C 1.800 178.306 176.519 -0.020 0.000 1.225 100 W CA 1.454 58.774 57.345 -0.041 0.000 1.271 100 W CB -0.030 29.391 29.460 -0.064 0.000 1.114 100 W HN 0.617 nan 8.180 nan 0.000 0.559 101 E N 0.792 120.974 120.200 -0.029 0.000 2.047 101 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 101 E C 2.316 178.832 176.600 -0.140 0.000 0.987 101 E CA 1.617 57.951 56.400 -0.110 0.000 0.799 101 E CB -0.335 29.365 29.700 0.000 0.000 0.752 101 E HN 0.133 nan 8.360 nan 0.000 0.449 102 A N 1.395 124.170 122.820 -0.075 0.000 1.835 102 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 102 A C 2.201 179.721 177.584 -0.106 0.000 1.199 102 A CA 1.407 53.407 52.037 -0.061 0.000 0.615 102 A CB -1.039 17.952 19.000 -0.015 0.000 0.838 102 A HN 0.399 nan 8.150 nan 0.000 0.444 103 L N 0.047 121.199 121.223 -0.118 0.000 2.123 103 L HA -0.327 4.013 4.340 -0.000 0.000 0.217 103 L C 2.431 179.162 176.870 -0.232 0.000 1.081 103 L CA 2.564 57.314 54.840 -0.150 0.000 0.772 103 L CB -0.676 41.299 42.059 -0.140 0.000 0.890 103 L HN 0.582 nan 8.230 nan 0.000 0.437 104 Q N -1.094 118.495 119.800 -0.351 0.000 1.922 104 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 104 Q C 1.347 177.281 176.000 -0.110 0.000 0.979 104 Q CA 1.807 57.449 55.803 -0.268 0.000 0.841 104 Q CB -0.572 27.967 28.738 -0.331 0.000 0.903 104 Q HN 0.649 nan 8.270 nan 0.000 0.431 105 T N -1.068 113.427 114.554 -0.098 0.000 3.802 105 T HA 0.081 4.431 4.350 -0.000 0.000 0.243 105 T C 0.879 175.553 174.700 -0.043 0.000 0.934 105 T CA 0.374 62.442 62.100 -0.053 0.000 0.931 105 T CB -0.257 68.585 68.868 -0.044 0.000 1.167 105 T HN 0.305 nan 8.240 nan 0.000 0.655 106 S N -0.298 115.376 115.700 -0.044 0.000 3.393 106 S HA 0.670 5.139 4.470 -0.000 0.000 0.209 106 S C 1.688 176.279 174.600 -0.016 0.000 0.897 106 S CA 0.380 58.562 58.200 -0.029 0.000 0.825 106 S CB 0.120 63.299 63.200 -0.034 0.000 0.898 106 S HN 1.031 nan 8.310 nan 0.000 0.615 107 G N 1.006 109.798 108.800 -0.013 0.000 2.977 107 G HA2 0.001 3.961 3.960 -0.000 0.000 0.211 107 G HA3 0.001 3.961 3.960 -0.000 0.000 0.211 107 G C -0.095 174.809 174.900 0.008 0.000 0.994 107 G CA -0.615 44.486 45.100 0.002 0.000 0.795 107 G HN 0.421 nan 8.290 nan 0.000 0.518 108 R N 1.586 122.086 120.500 -0.000 0.000 2.756 108 R HA 0.285 4.625 4.340 -0.000 0.000 0.264 108 R C -2.230 174.079 176.300 0.015 0.000 1.026 108 R CA -0.975 55.129 56.100 0.007 0.000 1.121 108 R CB -0.561 29.740 30.300 0.002 0.000 0.999 108 R HN 0.285 nan 8.270 nan 0.000 0.449 109 P HA 0.084 nan 4.420 nan 0.000 0.267 109 P C -0.273 177.050 177.300 0.037 0.000 1.209 109 P CA 0.106 63.229 63.100 0.039 0.000 0.763 109 P CB 0.545 32.268 31.700 0.039 0.000 0.816 110 I N 4.570 125.169 120.570 0.048 0.000 2.287 110 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 110 I C 1.107 177.251 176.117 0.046 0.000 1.069 110 I CA 0.208 61.516 61.300 0.014 0.000 1.237 110 I CB 0.212 38.171 38.000 -0.068 0.000 1.418 110 I HN 0.450 nan 8.210 nan 0.000 0.481 111 T N 3.349 117.931 114.554 0.047 0.000 2.812 111 T HA 0.494 4.844 4.350 -0.000 0.000 0.294 111 T C -2.395 172.341 174.700 0.060 0.000 1.159 111 T CA -1.644 60.489 62.100 0.054 0.000 1.008 111 T CB 2.228 71.132 68.868 0.059 0.000 1.289 111 T HN 0.043 nan 8.240 nan 0.000 0.514 112 P HA 0.014 nan 4.420 nan 0.000 0.216 112 P C 1.710 179.080 177.300 0.116 0.000 1.150 112 P CA 1.581 64.747 63.100 0.110 0.000 0.843 112 P CB -0.371 31.388 31.700 0.098 0.000 0.787 113 G N -0.557 108.293 108.800 0.084 0.000 2.404 113 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.215 113 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.215 113 G C 1.536 176.484 174.900 0.081 0.000 1.174 113 G CA 1.733 46.878 45.100 0.075 0.000 0.780 113 G HN 0.320 nan 8.290 nan 0.000 0.537 114 T N 0.252 114.852 114.554 0.077 0.000 2.746 114 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 114 T C 2.434 177.199 174.700 0.108 0.000 1.039 114 T CA 1.105 63.254 62.100 0.081 0.000 1.142 114 T CB -0.400 68.512 68.868 0.074 0.000 0.866 114 T HN 0.142 nan 8.240 nan 0.000 0.444 115 L N 0.600 121.896 121.223 0.122 0.000 2.083 115 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 115 L C 3.218 180.172 176.870 0.139 0.000 1.083 115 L CA 1.455 56.373 54.840 0.131 0.000 0.752 115 L CB -0.483 41.667 42.059 0.152 0.000 0.899 115 L HN 0.278 nan 8.230 nan 0.000 0.433 116 R N -0.169 120.428 120.500 0.163 0.000 2.083 116 R HA -0.261 4.079 4.340 -0.000 0.000 0.237 116 R C 2.350 178.736 176.300 0.144 0.000 1.137 116 R CA 1.885 58.116 56.100 0.217 0.000 0.951 116 R CB -0.168 30.236 30.300 0.173 0.000 0.851 116 R HN 0.187 nan 8.270 nan 0.000 0.434 117 Q N 0.744 120.600 119.800 0.094 0.000 2.170 117 Q HA -0.070 4.269 4.340 -0.000 0.000 0.203 117 Q C 2.013 178.054 176.000 0.068 0.000 0.976 117 Q CA 1.505 57.343 55.803 0.059 0.000 0.858 117 Q CB -0.235 28.528 28.738 0.043 0.000 0.907 117 Q HN 0.493 nan 8.270 nan 0.000 0.433 118 L N -0.560 120.728 121.223 0.109 0.000 2.191 118 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 118 L C 2.068 179.043 176.870 0.175 0.000 1.103 118 L CA 1.036 55.969 54.840 0.155 0.000 0.769 118 L CB -0.487 41.679 42.059 0.179 0.000 0.908 118 L HN 0.261 nan 8.230 nan 0.000 0.438 119 A N -0.592 122.316 122.820 0.146 0.000 2.095 119 A HA 0.103 4.422 4.320 -0.000 0.000 0.212 119 A C 2.098 179.758 177.584 0.126 0.000 1.162 119 A CA 0.337 52.471 52.037 0.162 0.000 0.753 119 A CB -0.177 18.975 19.000 0.253 0.000 0.840 119 A HN 0.319 nan 8.150 nan 0.000 0.468 120 I N -0.774 119.843 120.570 0.079 0.000 2.584 120 I HA -0.118 4.052 4.170 -0.000 0.000 0.255 120 I C 2.302 178.423 176.117 0.006 0.000 1.145 120 I CA 1.264 62.586 61.300 0.035 0.000 1.462 120 I CB -0.330 37.673 38.000 0.005 0.000 1.102 120 I HN 0.164 nan 8.210 nan 0.000 0.433 121 T N -0.547 113.963 114.554 -0.074 0.000 2.777 121 T HA -0.113 4.236 4.350 -0.000 0.000 0.266 121 T C 1.507 176.005 174.700 -0.337 0.000 1.040 121 T CA 1.220 63.170 62.100 -0.250 0.000 1.141 121 T CB -0.186 68.421 68.868 -0.434 0.000 0.868 121 T HN 0.348 nan 8.240 nan 0.000 0.444 122 H N -0.716 118.390 119.070 0.061 0.000 2.549 122 H HA 0.196 4.752 4.556 -0.000 0.000 0.279 122 H C 0.522 175.921 175.328 0.117 0.000 1.018 122 H CA 0.108 56.189 56.048 0.056 0.000 1.175 122 H CB -0.036 29.734 29.762 0.014 0.000 1.485 122 H HN 0.436 nan 8.280 nan 0.000 0.543 123 H N -0.016 119.088 119.070 0.057 0.000 2.861 123 H HA -0.144 4.412 4.556 -0.000 0.000 0.289 123 H C -0.708 174.658 175.328 0.064 0.000 1.176 123 H CA 0.433 56.508 56.048 0.046 0.000 1.146 123 H CB -1.827 27.948 29.762 0.021 0.000 1.330 123 H HN 0.058 nan 8.280 nan 0.000 0.379 124 V N 2.214 122.162 119.914 0.057 0.000 2.184 124 V HA 0.133 4.253 4.120 -0.000 0.000 0.262 124 V C 1.265 177.396 176.094 0.062 0.000 1.209 124 V CA 0.321 62.634 62.300 0.023 0.000 1.070 124 V CB 0.453 32.275 31.823 -0.002 0.000 1.244 124 V HN 0.401 nan 8.190 nan 0.000 0.477 125 L N 1.816 123.057 121.223 0.029 0.000 2.731 125 L HA 0.212 4.552 4.340 -0.000 0.000 0.240 125 L C 1.323 178.380 176.870 0.312 0.000 1.120 125 L CA 0.084 55.068 54.840 0.240 0.000 0.913 125 L CB 0.510 42.596 42.059 0.045 0.000 1.213 125 L HN 0.649 nan 8.230 nan 0.000 0.515 126 S N -0.146 115.637 115.700 0.138 0.000 2.576 126 S HA 0.633 5.103 4.470 -0.000 0.000 0.276 126 S C 0.218 174.888 174.600 0.116 0.000 1.339 126 S CA -0.037 58.255 58.200 0.153 0.000 1.039 126 S CB 1.860 65.109 63.200 0.081 0.000 0.902 126 S HN 0.173 nan 8.310 nan 0.000 0.516 127 G N 0.902 109.784 108.800 0.138 0.000 3.021 127 G HA2 0.747 4.707 3.960 -0.000 0.000 0.290 127 G HA3 0.747 4.707 3.960 -0.000 0.000 0.290 127 G C -1.558 173.124 174.900 -0.365 0.000 1.291 127 G CA -1.120 43.884 45.100 -0.161 0.000 0.834 127 G HN 0.963 nan 8.290 nan 0.000 0.564 128 K N -1.249 118.593 120.400 -0.931 0.000 2.527 128 K HA 0.352 4.672 4.320 -0.000 0.000 0.260 128 K C -1.995 174.096 176.600 -0.848 0.000 0.937 128 K CA -0.985 54.821 56.287 -0.802 0.000 0.826 128 K CB 2.133 34.257 32.500 -0.626 0.000 1.359 128 K HN 0.530 nan 8.250 nan 0.000 0.434 129 W N 3.438 124.461 121.300 -0.461 0.000 2.331 129 W HA 0.366 5.026 4.660 -0.000 0.000 0.306 129 W C -0.191 176.210 176.519 -0.197 0.000 1.162 129 W CA -0.712 56.540 57.345 -0.155 0.000 1.232 129 W CB 0.976 30.444 29.460 0.014 0.000 1.235 129 W HN 0.308 nan 8.180 nan 0.000 0.479 133 L N 1.203 122.480 121.223 0.090 0.000 2.408 133 L HA 0.604 4.944 4.340 -0.000 0.000 0.268 133 L C 0.427 177.276 176.870 -0.035 0.000 0.986 133 L CA -0.579 54.262 54.840 0.001 0.000 0.820 133 L CB 1.807 43.855 42.059 -0.018 0.000 1.303 133 L HN 0.797 nan 8.230 nan 0.000 0.411 134 A N 3.436 126.204 122.820 -0.088 0.000 2.598 134 A HA 0.240 4.560 4.320 -0.000 0.000 0.239 134 A C -2.151 175.363 177.584 -0.116 0.000 1.032 134 A CA -0.301 51.665 52.037 -0.119 0.000 0.760 134 A CB -0.864 18.024 19.000 -0.186 0.000 0.946 134 A HN 0.512 nan 8.150 nan 0.000 0.512 135 P HA 0.348 nan 4.420 nan 0.000 0.263 135 P C 0.702 177.953 177.300 -0.082 0.000 1.276 135 P CA 1.454 64.508 63.100 -0.077 0.000 0.986 135 P CB 0.247 31.909 31.700 -0.064 0.000 1.105 136 G N 2.361 111.110 108.800 -0.086 0.000 2.455 136 G HA2 0.018 3.977 3.960 -0.000 0.000 0.223 136 G HA3 0.018 3.977 3.960 -0.000 0.000 0.223 136 G C 0.060 174.943 174.900 -0.027 0.000 1.226 136 G CA -0.370 44.696 45.100 -0.057 0.000 0.948 136 G HN 0.263 nan 8.290 nan 0.000 0.478 137 F N 1.206 121.158 119.950 0.002 0.000 2.269 137 F HA 0.250 4.776 4.527 -0.000 0.000 0.301 137 F C 2.153 177.979 175.800 0.044 0.000 1.082 137 F CA 2.013 60.026 58.000 0.022 0.000 1.360 137 F CB -0.326 38.680 39.000 0.009 0.000 1.041 137 F HN 0.328 nan 8.300 nan 0.000 0.512 138 K N 0.656 120.699 120.400 -0.594 0.000 2.062 138 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 138 K C 2.071 178.636 176.600 -0.058 0.000 1.051 138 K CA 1.459 57.535 56.287 -0.351 0.000 0.941 138 K CB -0.592 31.590 32.500 -0.530 0.000 0.719 138 K HN 0.350 nan 8.250 nan 0.000 0.440 139 L N 1.930 123.107 121.223 -0.077 0.000 2.012 139 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 139 L C 1.521 178.450 176.870 0.099 0.000 1.073 139 L CA 1.987 56.829 54.840 0.002 0.000 0.748 139 L CB -0.398 41.640 42.059 -0.034 0.000 0.891 139 L HN 0.106 nan 8.230 nan 0.000 0.431 140 D N -1.274 119.194 120.400 0.113 0.000 2.084 140 D HA -0.238 4.402 4.640 -0.000 0.000 0.196 140 D C 2.098 178.526 176.300 0.213 0.000 0.985 140 D CA 1.539 55.644 54.000 0.176 0.000 0.826 140 D CB -0.523 40.363 40.800 0.142 0.000 0.978 140 D HN 0.563 nan 8.370 nan 0.000 0.456 141 H N 1.140 120.286 119.070 0.127 0.000 2.390 141 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 141 H C 1.658 177.025 175.328 0.065 0.000 1.106 141 H CA 1.913 58.025 56.048 0.105 0.000 1.297 141 H CB 0.134 29.986 29.762 0.151 0.000 1.375 141 H HN 0.086 nan 8.280 nan 0.000 0.509 142 A N 1.314 124.268 122.820 0.222 0.000 1.903 142 A HA -0.110 4.210 4.320 -0.000 0.000 0.213 142 A C 2.539 180.181 177.584 0.096 0.000 1.185 142 A CA 0.701 52.822 52.037 0.140 0.000 0.628 142 A CB -1.470 17.611 19.000 0.135 0.000 0.830 142 A HN 0.753 nan 8.150 nan 0.000 0.446 143 W N 1.102 122.387 121.300 -0.024 0.000 2.325 143 W HA -0.250 4.410 4.660 -0.000 0.000 0.299 143 W C 2.012 178.509 176.519 -0.036 0.000 1.215 143 W CA 1.792 59.121 57.345 -0.027 0.000 1.244 143 W CB -0.081 29.364 29.460 -0.024 0.000 1.140 143 W HN 0.416 nan 8.180 nan 0.000 0.523 144 A N 1.030 123.735 122.820 -0.192 0.000 1.930 144 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 144 A C 2.236 179.627 177.584 -0.322 0.000 1.175 144 A CA 2.021 53.870 52.037 -0.314 0.000 0.627 144 A CB -1.536 17.343 19.000 -0.200 0.000 0.815 144 A HN 0.381 nan 8.150 nan 0.000 0.443 145 G N -0.174 108.472 108.800 -0.255 0.000 2.394 145 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.215 145 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.215 145 G C 1.383 176.162 174.900 -0.201 0.000 1.165 145 G CA 0.971 45.948 45.100 -0.205 0.000 0.784 145 G HN 0.336 nan 8.290 nan 0.000 0.535 146 I N 1.938 122.379 120.570 -0.215 0.000 2.179 146 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 146 I C 3.246 179.151 176.117 -0.354 0.000 1.088 146 I CA 1.177 62.350 61.300 -0.211 0.000 1.357 146 I CB -1.296 36.634 38.000 -0.115 0.000 1.051 146 I HN 0.252 nan 8.210 nan 0.000 0.409 147 A N 0.712 123.155 122.820 -0.629 0.000 1.883 147 A HA -0.248 4.071 4.320 -0.000 0.000 0.217 147 A C 2.558 179.917 177.584 -0.375 0.000 1.186 147 A CA 1.829 53.479 52.037 -0.644 0.000 0.624 147 A CB -0.729 17.767 19.000 -0.839 0.000 0.822 147 A HN 0.329 nan 8.150 nan 0.000 0.444 148 R N -0.456 119.855 120.500 -0.315 0.000 2.083 148 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 148 R C 2.349 178.558 176.300 -0.151 0.000 1.137 148 R CA 1.607 57.578 56.100 -0.214 0.000 0.951 148 R CB -0.462 29.731 30.300 -0.178 0.000 0.851 148 R HN 0.462 nan 8.270 nan 0.000 0.434 149 A N 0.153 122.890 122.820 -0.139 0.000 1.908 149 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 149 A C 2.277 179.824 177.584 -0.061 0.000 1.181 149 A CA 1.768 53.755 52.037 -0.084 0.000 0.627 149 A CB -0.577 18.381 19.000 -0.070 0.000 0.818 149 A HN 0.253 nan 8.150 nan 0.000 0.445 150 V N -0.572 119.291 119.914 -0.085 0.000 2.343 150 V HA -0.212 3.907 4.120 -0.000 0.000 0.247 150 V C 2.537 178.620 176.094 -0.018 0.000 1.051 150 V CA 1.933 64.209 62.300 -0.040 0.000 1.036 150 V CB -0.649 31.140 31.823 -0.057 0.000 0.654 150 V HN 0.377 nan 8.190 nan 0.000 0.451 151 V N -0.161 119.720 119.914 -0.056 0.000 2.427 151 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 151 V C 2.252 178.345 176.094 -0.002 0.000 1.051 151 V CA 1.728 64.019 62.300 -0.016 0.000 1.048 151 V CB -0.570 31.212 31.823 -0.068 0.000 0.666 151 V HN 0.623 nan 8.190 nan 0.000 0.456 152 E N -0.182 120.004 120.200 -0.023 0.000 2.482 152 E HA 0.113 4.462 4.350 -0.000 0.000 0.196 152 E C 1.641 178.245 176.600 0.007 0.000 1.047 152 E CA 0.607 57.001 56.400 -0.010 0.000 0.869 152 E CB 0.064 29.750 29.700 -0.022 0.000 0.836 152 E HN 0.668 nan 8.360 nan 0.000 0.520 153 G N 1.850 110.659 108.800 0.015 0.000 2.141 153 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.231 153 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.231 153 G C 0.714 175.632 174.900 0.031 0.000 0.984 153 G CA 0.084 45.203 45.100 0.031 0.000 0.660 153 G HN 0.229 nan 8.290 nan 0.000 0.525 154 R N -0.661 119.850 120.500 0.019 0.000 2.359 154 R HA 0.565 4.905 4.340 -0.000 0.000 0.231 154 R C 0.367 176.690 176.300 0.038 0.000 0.913 154 R CA 0.362 56.477 56.100 0.024 0.000 1.075 154 R CB 0.370 30.675 30.300 0.008 0.000 1.087 154 R HN 0.419 nan 8.270 nan 0.000 0.515 155 L N -0.596 120.653 121.223 0.044 0.000 2.612 155 L HA 0.187 4.527 4.340 -0.000 0.000 0.256 155 L C 0.322 177.237 176.870 0.075 0.000 0.949 155 L CA -0.623 54.255 54.840 0.064 0.000 0.867 155 L CB 2.545 44.628 42.059 0.040 0.000 1.417 155 L HN -0.088 nan 8.230 nan 0.000 0.414 156 Q N 0.634 120.497 119.800 0.105 0.000 2.165 156 Q HA 0.200 4.540 4.340 -0.000 0.000 0.197 156 Q C -0.070 175.956 176.000 0.042 0.000 0.952 156 Q CA 0.799 56.672 55.803 0.118 0.000 0.848 156 Q CB 1.354 30.198 28.738 0.177 0.000 0.931 156 Q HN 0.406 nan 8.270 nan 0.000 0.470 157 V N -1.149 118.792 119.914 0.045 0.000 3.204 157 V HA 0.772 4.891 4.120 -0.000 0.000 0.298 157 V C -2.198 173.977 176.094 0.135 0.000 1.328 157 V CA -0.500 61.809 62.300 0.014 0.000 1.035 157 V CB 2.236 33.901 31.823 -0.262 0.000 1.095 157 V HN 0.081 nan 8.190 nan 0.000 0.442 158 A N 4.547 127.468 122.820 0.168 0.000 2.540 158 A HA 0.858 5.178 4.320 -0.000 0.000 0.297 158 A C -1.317 176.462 177.584 0.324 0.000 1.056 158 A CA -0.733 51.426 52.037 0.204 0.000 0.700 158 A CB 1.876 20.994 19.000 0.196 0.000 1.280 158 A HN 0.781 nan 8.150 nan 0.000 0.398 159 K N 0.491 120.952 120.400 0.100 0.000 2.318 159 K HA 0.736 5.056 4.320 -0.000 0.000 0.249 159 K C -1.501 175.005 176.600 -0.156 0.000 0.942 159 K CA -0.870 55.353 56.287 -0.108 0.000 0.808 159 K CB 2.774 34.858 32.500 -0.694 0.000 1.189 159 K HN 0.557 nan 8.250 nan 0.000 0.428 160 V N 1.933 121.645 119.914 -0.337 0.000 2.577 160 V HA 0.283 4.403 4.120 -0.000 0.000 0.303 160 V C -0.725 175.278 176.094 -0.152 0.000 1.042 160 V CA -0.509 61.550 62.300 -0.402 0.000 0.872 160 V CB 1.878 33.001 31.823 -1.166 0.000 0.998 160 V HN 0.936 nan 8.190 nan 0.000 0.423 161 S N 8.749 124.370 115.700 -0.133 0.000 2.549 161 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 161 S C -2.254 172.117 174.600 -0.381 0.000 1.320 161 S CA -0.792 57.132 58.200 -0.461 0.000 1.058 161 S CB 0.971 63.855 63.200 -0.526 0.000 0.882 161 S HN 0.771 nan 8.310 nan 0.000 0.498 162 P HA 0.191 nan 4.420 nan 0.000 0.274 162 P C -0.466 176.675 177.300 -0.264 0.000 1.256 162 P CA -0.803 62.110 63.100 -0.312 0.000 0.795 162 P CB 0.586 32.101 31.700 -0.308 0.000 1.038 163 R N 0.451 120.832 120.500 -0.198 0.000 2.421 163 R HA 0.349 4.689 4.340 -0.000 0.000 0.305 163 R C -0.107 176.105 176.300 -0.147 0.000 1.039 163 R CA -0.123 55.887 56.100 -0.149 0.000 1.003 163 R CB -0.249 29.988 30.300 -0.105 0.000 0.959 163 R HN 0.531 nan 8.270 nan 0.000 0.427 164 A N 4.357 127.100 122.820 -0.129 0.000 2.310 164 A HA 0.209 4.529 4.320 -0.000 0.000 0.299 164 A C 0.656 178.217 177.584 -0.039 0.000 1.147 164 A CA -0.602 51.377 52.037 -0.097 0.000 0.818 164 A CB 0.872 19.813 19.000 -0.098 0.000 1.096 164 A HN 0.954 nan 8.150 nan 0.000 0.495 165 K N 0.718 121.127 120.400 0.014 0.000 2.077 165 K HA -0.220 4.100 4.320 -0.000 0.000 0.213 165 K C 1.184 177.783 176.600 -0.002 0.000 1.051 165 K CA 2.189 58.490 56.287 0.023 0.000 0.929 165 K CB 0.002 32.537 32.500 0.058 0.000 0.715 165 K HN 0.774 nan 8.250 nan 0.000 0.451 166 E N 0.603 120.800 120.200 -0.005 0.000 2.533 166 E HA -0.017 4.333 4.350 -0.000 0.000 0.201 166 E C 0.479 177.061 176.600 -0.030 0.000 1.097 166 E CA 0.618 57.008 56.400 -0.017 0.000 0.887 166 E CB -0.579 29.110 29.700 -0.019 0.000 0.855 166 E HN 0.403 nan 8.360 nan 0.000 0.540 167 G N -1.255 107.524 108.800 -0.035 0.000 2.682 167 G HA2 0.050 4.010 3.960 -0.000 0.000 0.256 167 G HA3 0.050 4.010 3.960 -0.000 0.000 0.256 167 G C 0.603 175.470 174.900 -0.056 0.000 1.333 167 G CA -0.179 44.894 45.100 -0.045 0.000 0.904 167 G HN 1.177 nan 8.290 nan 0.000 0.569 168 G N -1.964 106.800 108.800 -0.061 0.000 2.409 168 G HA2 0.324 4.284 3.960 -0.000 0.000 0.421 168 G HA3 0.324 4.284 3.960 -0.000 0.000 0.421 168 G C -0.197 174.658 174.900 -0.075 0.000 1.259 168 G CA 0.289 45.345 45.100 -0.073 0.000 1.011 168 G HN 1.144 nan 8.290 nan 0.000 0.497 169 R N 0.202 120.648 120.500 -0.091 0.000 2.490 169 R HA 0.405 4.745 4.340 -0.000 0.000 0.280 169 R C 0.025 176.350 176.300 0.043 0.000 1.077 169 R CA -0.065 56.011 56.100 -0.041 0.000 1.065 169 R CB 0.670 30.879 30.300 -0.152 0.000 1.003 169 R HN 0.548 nan 8.270 nan 0.000 0.470 170 Q N 1.543 121.372 119.800 0.047 0.000 2.347 170 Q HA 0.250 4.590 4.340 -0.000 0.000 0.262 170 Q C -0.804 175.195 176.000 -0.002 0.000 0.980 170 Q CA -0.467 55.321 55.803 -0.024 0.000 0.867 170 Q CB 2.383 31.058 28.738 -0.105 0.000 1.242 170 Q HN 0.314 nan 8.270 nan 0.000 0.453 171 V N 5.121 124.992 119.914 -0.071 0.000 2.649 171 V HA 0.398 4.518 4.120 -0.000 0.000 0.292 171 V C -0.480 175.548 176.094 -0.110 0.000 1.055 171 V CA -0.226 61.934 62.300 -0.233 0.000 1.023 171 V CB 0.731 32.363 31.823 -0.318 0.000 0.992 171 V HN 0.667 nan 8.190 nan 0.000 0.480 172 I N 5.937 126.438 120.570 -0.115 0.000 2.441 172 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 172 I C -0.632 175.446 176.117 -0.064 0.000 0.994 172 I CA -0.408 60.872 61.300 -0.033 0.000 1.144 172 I CB 1.597 39.630 38.000 0.055 0.000 1.314 172 I HN 0.541 nan 8.210 nan 0.000 0.445 173 C N 5.738 124.977 119.300 -0.101 0.000 2.369 173 C HA 0.622 5.082 4.460 -0.000 0.000 0.322 173 C C 0.004 174.819 174.990 -0.293 0.000 1.258 173 C CA -0.744 58.106 59.018 -0.280 0.000 1.487 173 C CB 1.136 28.570 27.740 -0.510 0.000 2.165 173 C HN 0.426 nan 8.230 nan 0.000 0.483 174 V N 3.752 123.521 119.914 -0.243 0.000 2.409 174 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 174 V C -0.910 175.089 176.094 -0.158 0.000 1.020 174 V CA -0.473 61.772 62.300 -0.092 0.000 0.848 174 V CB 0.863 32.749 31.823 0.104 0.000 0.990 174 V HN 0.762 nan 8.190 nan 0.000 0.430 175 Y N 2.598 122.934 120.300 0.060 0.000 2.352 175 Y HA 0.663 5.213 4.550 -0.000 0.000 0.326 175 Y C 0.878 176.849 175.900 0.117 0.000 1.166 175 Y CA -0.492 57.628 58.100 0.033 0.000 1.182 175 Y CB 1.947 40.404 38.460 -0.006 0.000 1.216 175 Y HN 0.716 nan 8.280 nan 0.000 0.474 176 T N -2.678 112.070 114.554 0.324 0.000 2.903 176 T HA 0.314 4.664 4.350 -0.000 0.000 0.299 176 T C 0.069 174.913 174.700 0.240 0.000 1.093 176 T CA -0.791 61.477 62.100 0.280 0.000 1.002 176 T CB 1.663 70.718 68.868 0.313 0.000 1.127 176 T HN 0.546 nan 8.240 nan 0.000 0.488 177 D N 0.425 120.927 120.400 0.170 0.000 2.137 177 D HA 0.017 4.657 4.640 -0.000 0.000 0.202 177 D C 0.332 176.689 176.300 0.096 0.000 0.970 177 D CA 0.714 54.785 54.000 0.119 0.000 0.837 177 D CB -0.039 40.811 40.800 0.084 0.000 0.981 177 D HN 0.586 nan 8.370 nan 0.000 0.475 178 D N -0.499 119.952 120.400 0.085 0.000 2.464 178 D HA 0.062 4.702 4.640 -0.000 0.000 0.243 178 D C 0.427 176.760 176.300 0.056 0.000 1.104 178 D CA -0.747 53.270 54.000 0.029 0.000 0.883 178 D CB 0.423 41.202 40.800 -0.035 0.000 1.050 178 D HN 0.093 nan 8.370 nan 0.000 0.524 179 F N 2.432 122.410 119.950 0.045 0.000 2.216 179 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 179 F C 1.853 177.663 175.800 0.017 0.000 1.085 179 F CA 1.534 59.564 58.000 0.050 0.000 1.326 179 F CB -0.823 38.276 39.000 0.166 0.000 1.027 179 F HN 0.237 nan 8.300 nan 0.000 0.497 180 T N -2.838 111.192 114.554 -0.872 0.000 3.148 180 T HA -0.018 4.332 4.350 -0.000 0.000 0.253 180 T C 0.481 175.013 174.700 -0.279 0.000 1.134 180 T CA 0.354 62.026 62.100 -0.713 0.000 1.051 180 T CB -0.743 67.665 68.868 -0.766 0.000 0.959 180 T HN 0.337 nan 8.240 nan 0.000 0.525 181 D N 1.186 121.465 120.400 -0.201 0.000 2.494 181 D HA 0.237 4.877 4.640 -0.000 0.000 0.217 181 D C 1.286 177.492 176.300 -0.156 0.000 1.153 181 D CA -0.631 53.290 54.000 -0.133 0.000 0.954 181 D CB 0.450 41.199 40.800 -0.085 0.000 1.034 181 D HN 0.164 nan 8.370 nan 0.000 0.518 182 R N 1.681 122.086 120.500 -0.159 0.000 2.119 182 R HA -0.186 4.154 4.340 -0.000 0.000 0.246 182 R C 1.743 177.934 176.300 -0.182 0.000 1.146 182 R CA 1.020 56.982 56.100 -0.230 0.000 0.962 182 R CB -0.223 29.990 30.300 -0.144 0.000 0.863 182 R HN 0.371 nan 8.270 nan 0.000 0.442 183 L N 0.345 121.506 121.223 -0.103 0.000 2.275 183 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 183 L C 1.995 178.839 176.870 -0.044 0.000 1.119 183 L CA 1.703 56.506 54.840 -0.061 0.000 0.790 183 L CB -0.539 41.498 42.059 -0.036 0.000 0.919 183 L HN 0.169 nan 8.230 nan 0.000 0.443 184 G N -1.450 107.316 108.800 -0.057 0.000 2.394 184 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 184 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 184 G C 1.474 176.377 174.900 0.005 0.000 1.165 184 G CA 0.810 45.903 45.100 -0.012 0.000 0.784 184 G HN 0.269 nan 8.290 nan 0.000 0.535 185 V N 1.177 121.015 119.914 -0.126 0.000 2.295 185 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 185 V C 2.920 179.102 176.094 0.147 0.000 1.049 185 V CA 1.465 63.673 62.300 -0.153 0.000 1.024 185 V CB -0.499 30.872 31.823 -0.754 0.000 0.648 185 V HN 0.322 nan 8.190 nan 0.000 0.447 186 L N -0.389 120.843 121.223 0.014 0.000 2.046 186 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 186 L C 2.590 179.508 176.870 0.081 0.000 1.077 186 L CA 1.695 56.573 54.840 0.064 0.000 0.747 186 L CB -0.714 41.342 42.059 -0.006 0.000 0.896 186 L HN 0.378 nan 8.230 nan 0.000 0.432 187 E N 0.219 120.458 120.200 0.065 0.000 2.153 187 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 187 E C 2.277 178.933 176.600 0.093 0.000 0.988 187 E CA 1.113 57.550 56.400 0.061 0.000 0.811 187 E CB -0.125 29.605 29.700 0.050 0.000 0.746 187 E HN 0.517 nan 8.360 nan 0.000 0.466 188 A N 1.767 124.695 122.820 0.180 0.000 1.855 188 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 188 A C 2.070 179.710 177.584 0.093 0.000 1.191 188 A CA 1.627 53.810 52.037 0.245 0.000 0.613 188 A CB -0.539 18.773 19.000 0.521 0.000 0.829 188 A HN 0.249 nan 8.150 nan 0.000 0.442 189 D N -0.329 120.129 120.400 0.097 0.000 2.116 189 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 189 D C 2.190 178.402 176.300 -0.147 0.000 0.998 189 D CA 1.805 55.634 54.000 -0.285 0.000 0.836 189 D CB -0.083 40.630 40.800 -0.145 0.000 0.951 189 D HN 0.362 nan 8.370 nan 0.000 0.449 190 S N -0.188 115.491 115.700 -0.034 0.000 2.359 190 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 190 S C 2.202 176.789 174.600 -0.020 0.000 1.035 190 S CA 1.967 60.157 58.200 -0.016 0.000 1.018 190 S CB -0.456 62.748 63.200 0.007 0.000 0.876 190 S HN 0.403 nan 8.310 nan 0.000 0.448 191 A N 1.530 124.343 122.820 -0.011 0.000 1.892 191 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 191 A C 2.153 179.713 177.584 -0.040 0.000 1.188 191 A CA 1.897 53.926 52.037 -0.012 0.000 0.631 191 A CB -0.970 18.036 19.000 0.010 0.000 0.822 191 A HN 0.654 nan 8.150 nan 0.000 0.447 192 I N -1.057 119.464 120.570 -0.080 0.000 2.142 192 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 192 I C 2.659 178.729 176.117 -0.077 0.000 1.078 192 I CA 1.219 62.456 61.300 -0.106 0.000 1.343 192 I CB -0.383 37.492 38.000 -0.209 0.000 1.046 192 I HN 0.202 nan 8.210 nan 0.000 0.405 193 R N 1.104 121.567 120.500 -0.062 0.000 2.105 193 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 193 R C 2.227 178.544 176.300 0.027 0.000 1.135 193 R CA 1.495 57.605 56.100 0.016 0.000 0.967 193 R CB -1.215 29.130 30.300 0.075 0.000 0.861 193 R HN 0.407 nan 8.270 nan 0.000 0.442 194 A N 0.820 123.645 122.820 0.007 0.000 2.121 194 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 194 A C 2.028 179.611 177.584 -0.001 0.000 1.154 194 A CA 1.353 53.396 52.037 0.010 0.000 0.679 194 A CB -0.245 18.756 19.000 0.002 0.000 0.795 194 A HN 0.299 nan 8.150 nan 0.000 0.458 195 A N -1.896 120.913 122.820 -0.018 0.000 2.251 195 A HA 0.429 4.749 4.320 -0.000 0.000 0.209 195 A C 1.736 179.321 177.584 0.003 0.000 1.187 195 A CA 1.115 53.138 52.037 -0.023 0.000 0.823 195 A CB -0.746 18.227 19.000 -0.046 0.000 0.846 195 A HN 1.750 nan 8.150 nan 0.000 0.486 196 G N -0.781 108.012 108.800 -0.012 0.000 2.175 196 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 196 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 196 G C 0.147 174.962 174.900 -0.142 0.000 0.982 196 G CA 0.122 45.198 45.100 -0.040 0.000 0.641 196 G HN 0.465 nan 8.290 nan 0.000 0.527 197 I N 0.867 121.359 120.570 -0.130 0.000 2.517 197 I HA 0.210 4.379 4.170 -0.000 0.000 0.285 197 I C 1.296 177.214 176.117 -0.332 0.000 1.106 197 I CA 0.352 61.545 61.300 -0.177 0.000 1.402 197 I CB 0.989 38.925 38.000 -0.107 0.000 1.399 197 I HN 0.055 nan 8.210 nan 0.000 0.535 198 K N 4.201 124.332 120.400 -0.448 0.000 2.374 198 K HA 0.242 4.562 4.320 -0.000 0.000 0.202 198 K C -0.045 176.426 176.600 -0.215 0.000 1.040 198 K CA -0.241 55.639 56.287 -0.679 0.000 1.085 198 K CB 0.316 32.199 32.500 -1.029 0.000 0.873 198 K HN 0.562 nan 8.250 nan 0.000 0.539 199 C N 1.296 120.518 119.300 -0.130 0.000 2.563 199 C HA 0.190 4.650 4.460 -0.000 0.000 0.358 199 C C 0.721 175.715 174.990 0.007 0.000 1.336 199 C CA -1.093 57.902 59.018 -0.039 0.000 2.454 199 C CB -0.106 27.617 27.740 -0.028 0.000 2.448 199 C HN 0.384 nan 8.230 nan 0.000 0.670 200 L N 2.251 123.500 121.223 0.044 0.000 2.462 200 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 200 L C -0.576 176.334 176.870 0.067 0.000 1.166 200 L CA 0.851 55.734 54.840 0.072 0.000 0.880 200 L CB -0.181 41.934 42.059 0.093 0.000 1.142 200 L HN 0.457 nan 8.230 nan 0.000 0.473 201 L N 5.150 126.407 121.223 0.058 0.000 2.307 201 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 201 L C -0.008 177.093 176.870 0.386 0.000 1.023 201 L CA -0.643 54.239 54.840 0.071 0.000 0.810 201 L CB 1.626 43.477 42.059 -0.347 0.000 1.231 201 L HN 0.690 nan 8.230 nan 0.000 0.423 202 T N -1.228 113.619 114.554 0.488 0.000 2.863 202 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 202 T C -1.061 173.940 174.700 0.501 0.000 1.009 202 T CA -0.703 61.693 62.100 0.494 0.000 0.989 202 T CB 1.802 70.827 68.868 0.263 0.000 1.004 202 T HN 0.346 nan 8.240 nan 0.000 0.455 203 Y N 1.855 122.211 120.300 0.094 0.000 2.334 203 Y HA 0.575 5.125 4.550 -0.000 0.000 0.336 203 Y C -0.170 175.634 175.900 -0.159 0.000 0.960 203 Y CA -1.053 56.890 58.100 -0.261 0.000 1.164 203 Y CB 1.323 39.254 38.460 -0.882 0.000 1.155 203 Y HN 0.815 nan 8.280 nan 0.000 0.478 204 K N 8.560 128.786 120.400 -0.290 0.000 2.394 204 K HA 0.521 4.841 4.320 -0.000 0.000 0.260 204 K C -2.999 173.362 176.600 -0.398 0.000 0.967 204 K CA -2.279 53.882 56.287 -0.210 0.000 0.855 204 K CB 1.424 33.876 32.500 -0.080 0.000 1.101 204 K HN 0.354 nan 8.250 nan 0.000 0.433 205 P HA 0.021 nan 4.420 nan 0.000 0.268 205 P C -0.335 176.681 177.300 -0.473 0.000 1.205 205 P CA -0.163 62.541 63.100 -0.660 0.000 0.771 205 P CB 0.709 31.565 31.700 -1.407 0.000 0.858 206 D N 1.492 121.730 120.400 -0.270 0.000 2.182 206 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 206 D C 1.906 178.152 176.300 -0.089 0.000 0.986 206 D CA 0.904 54.809 54.000 -0.159 0.000 0.847 206 D CB -0.460 40.333 40.800 -0.011 0.000 0.942 206 D HN 0.104 nan 8.370 nan 0.000 0.467 207 V N 0.675 120.501 119.914 -0.147 0.000 2.278 207 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 207 V C 1.961 177.995 176.094 -0.100 0.000 1.062 207 V CA 1.736 63.972 62.300 -0.107 0.000 1.038 207 V CB -0.509 31.172 31.823 -0.237 0.000 0.646 207 V HN 0.111 nan 8.190 nan 0.000 0.447 208 Y N 1.167 121.310 120.300 -0.263 0.000 2.181 208 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 208 Y C 2.850 178.600 175.900 -0.250 0.000 1.146 208 Y CA 1.589 59.508 58.100 -0.300 0.000 1.164 208 Y CB -1.780 36.548 38.460 -0.219 0.000 0.982 208 Y HN 0.311 nan 8.280 nan 0.000 0.515 209 T N -0.363 114.197 114.554 0.011 0.000 2.674 209 T HA -0.226 4.123 4.350 -0.000 0.000 0.265 209 T C 1.683 176.343 174.700 -0.067 0.000 1.039 209 T CA 1.793 63.907 62.100 0.023 0.000 1.150 209 T CB -0.731 68.082 68.868 -0.091 0.000 0.864 209 T HN 0.231 nan 8.240 nan 0.000 0.427 210 Y N 1.202 121.467 120.300 -0.057 0.000 2.224 210 Y HA 0.052 4.602 4.550 -0.000 0.000 0.289 210 Y C 2.118 177.925 175.900 -0.155 0.000 1.146 210 Y CA 0.565 58.618 58.100 -0.079 0.000 1.182 210 Y CB -0.519 37.885 38.460 -0.094 0.000 0.983 210 Y HN 0.174 nan 8.280 nan 0.000 0.524 211 L N -1.866 119.269 121.223 -0.146 0.000 2.509 211 L HA 0.159 4.499 4.340 -0.000 0.000 0.222 211 L C 1.926 178.596 176.870 -0.333 0.000 1.123 211 L CA 0.805 55.396 54.840 -0.415 0.000 0.856 211 L CB -0.468 40.976 42.059 -1.026 0.000 0.985 211 L HN 0.422 nan 8.230 nan 0.000 0.456 212 G N 0.735 109.304 108.800 -0.384 0.000 2.199 212 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 212 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 212 G C 0.383 174.621 174.900 -1.103 0.000 0.982 212 G CA -0.249 44.398 45.100 -0.756 0.000 0.632 212 G HN 0.277 nan 8.290 nan 0.000 0.529 213 I N 2.197 122.413 120.570 -0.590 0.000 2.849 213 I HA 0.139 4.309 4.170 -0.000 0.000 0.288 213 I C 0.857 176.814 176.117 -0.268 0.000 1.156 213 I CA 0.195 61.275 61.300 -0.366 0.000 1.394 213 I CB -0.412 37.301 38.000 -0.479 0.000 1.462 213 I HN 0.126 nan 8.210 nan 0.000 0.587 214 Y N 4.678 124.993 120.300 0.025 0.000 2.782 214 Y HA 0.492 5.042 4.550 -0.000 0.000 0.329 214 Y C 0.818 176.725 175.900 0.012 0.000 1.192 214 Y CA -1.580 56.531 58.100 0.019 0.000 1.216 214 Y CB 0.159 38.638 38.460 0.032 0.000 1.447 214 Y HN 0.338 nan 8.280 nan 0.000 0.616 215 R N 0.877 121.510 120.500 0.221 0.000 2.570 215 R HA 0.379 4.719 4.340 -0.000 0.000 0.277 215 R C 0.030 176.382 176.300 0.087 0.000 1.039 215 R CA 0.786 56.956 56.100 0.117 0.000 1.065 215 R CB -0.086 30.266 30.300 0.087 0.000 0.964 215 R HN 0.917 nan 8.270 nan 0.000 0.428 216 A N 2.825 125.672 122.820 0.045 0.000 2.667 216 A HA -0.255 4.065 4.320 -0.000 0.000 0.298 216 A C -0.626 176.916 177.584 -0.069 0.000 1.483 216 A CA 1.110 53.134 52.037 -0.021 0.000 0.738 216 A CB -2.316 16.686 19.000 0.004 0.000 1.067 216 A HN 0.966 nan 8.150 nan 0.000 0.451 217 N N -1.047 117.617 118.700 -0.060 0.000 2.495 217 N HA 0.645 5.385 4.740 -0.000 0.000 0.280 217 N C 1.077 176.463 175.510 -0.207 0.000 1.168 217 N CA -0.626 52.406 53.050 -0.030 0.000 0.978 217 N CB 0.510 39.090 38.487 0.154 0.000 1.191 217 N HN 0.159 nan 8.380 nan 0.000 0.497 218 R N 0.592 120.883 120.500 -0.348 0.000 2.140 218 R HA -0.162 4.178 4.340 -0.000 0.000 0.250 218 R C 0.957 176.936 176.300 -0.535 0.000 1.150 218 R CA 1.589 57.308 56.100 -0.635 0.000 0.966 218 R CB -0.618 28.980 30.300 -1.171 0.000 0.869 218 R HN 0.767 nan 8.270 nan 0.000 0.445 219 W N 0.274 121.549 121.300 -0.041 0.000 3.180 219 W HA 0.067 4.727 4.660 -0.000 0.000 0.254 219 W C 0.086 176.652 176.519 0.078 0.000 1.318 219 W CA -0.154 57.207 57.345 0.026 0.000 1.608 219 W CB -0.453 29.044 29.460 0.061 0.000 1.124 219 W HN 0.330 nan 8.180 nan 0.000 0.694 220 H N -0.195 118.971 119.070 0.161 0.000 2.655 220 H HA -0.179 4.377 4.556 -0.000 0.000 0.313 220 H C 0.185 175.576 175.328 0.105 0.000 1.141 220 H CA 1.104 57.212 56.048 0.100 0.000 1.138 220 H CB -1.596 28.205 29.762 0.064 0.000 1.446 220 H HN 0.194 nan 8.280 nan 0.000 0.415 221 L N -0.354 120.980 121.223 0.186 0.000 2.379 221 L HA 0.254 4.594 4.340 -0.000 0.000 0.269 221 L C 0.763 177.642 176.870 0.015 0.000 1.084 221 L CA -0.399 54.491 54.840 0.083 0.000 0.802 221 L CB 1.234 43.293 42.059 0.000 0.000 1.175 221 L HN 0.387 nan 8.230 nan 0.000 0.448 222 C N 5.318 124.622 119.300 0.007 0.000 2.611 222 C HA 0.134 4.594 4.460 -0.000 0.000 0.416 222 C C -0.725 174.238 174.990 -0.045 0.000 1.366 222 C CA -1.026 58.005 59.018 0.022 0.000 1.761 222 C CB 0.116 27.889 27.740 0.055 0.000 2.619 222 C HN 0.726 nan 8.230 nan 0.000 0.606 223 P HA 0.058 nan 4.420 nan 0.000 0.227 223 P C 0.194 177.607 177.300 0.189 0.000 1.161 223 P CA 1.144 64.268 63.100 0.039 0.000 0.788 223 P CB 0.047 31.799 31.700 0.087 0.000 0.822 224 T N -3.780 110.888 114.554 0.189 0.000 2.900 224 T HA 0.477 4.827 4.350 -0.000 0.000 0.303 224 T C 0.072 174.858 174.700 0.144 0.000 1.142 224 T CA -0.818 61.396 62.100 0.190 0.000 1.007 224 T CB 1.608 70.561 68.868 0.142 0.000 1.156 224 T HN -0.179 nan 8.240 nan 0.000 0.490 225 L N 0.859 122.112 121.223 0.049 0.000 2.467 225 L HA 0.503 4.843 4.340 -0.000 0.000 0.193 225 L C 0.245 177.069 176.870 -0.076 0.000 1.324 225 L CA 0.133 54.907 54.840 -0.109 0.000 2.976 225 L CB -0.834 40.989 42.059 -0.394 0.000 2.863 225 L HN 0.814 nan 8.230 nan 0.000 1.094 226 Y N 0.559 120.880 120.300 0.034 0.000 2.748 226 Y HA 0.141 4.691 4.550 -0.000 0.000 0.352 226 Y C 0.720 176.713 175.900 0.155 0.000 1.274 226 Y CA 0.812 58.934 58.100 0.037 0.000 1.472 226 Y CB -0.234 38.156 38.460 -0.118 0.000 1.350 226 Y HN 0.380 nan 8.280 nan 0.000 0.672 227 E N -0.539 119.916 120.200 0.425 0.000 2.433 227 E HA 0.576 4.926 4.350 -0.000 0.000 0.278 227 E C -1.604 175.245 176.600 0.415 0.000 0.976 227 E CA -0.712 55.929 56.400 0.403 0.000 0.793 227 E CB 2.212 32.063 29.700 0.252 0.000 1.311 227 E HN 0.520 nan 8.360 nan 0.000 0.460 228 S N 0.723 116.615 115.700 0.320 0.000 2.618 228 S HA 0.796 5.266 4.470 -0.000 0.000 0.277 228 S C -1.761 172.910 174.600 0.119 0.000 1.138 228 S CA -0.696 57.612 58.200 0.179 0.000 0.844 228 S CB 1.656 64.869 63.200 0.022 0.000 1.127 228 S HN 0.491 nan 8.310 nan 0.000 0.474 229 R N 1.683 122.233 120.500 0.084 0.000 2.523 229 R HA 0.412 4.752 4.340 -0.000 0.000 0.278 229 R C -2.227 174.121 176.300 0.081 0.000 1.150 229 R CA -0.488 55.664 56.100 0.088 0.000 0.987 229 R CB 0.474 30.816 30.300 0.071 0.000 1.232 229 R HN 0.570 nan 8.270 nan 0.000 0.424 230 F N 4.534 124.475 119.950 -0.014 0.000 2.434 230 F HA 0.303 4.830 4.527 -0.000 0.000 0.358 230 F C -0.004 175.792 175.800 -0.007 0.000 1.136 230 F CA 0.250 58.238 58.000 -0.020 0.000 1.157 230 F CB 0.753 39.736 39.000 -0.028 0.000 1.167 230 F HN 0.449 nan 8.300 nan 0.000 0.539 231 Q N 6.947 126.521 119.800 -0.377 0.000 2.307 231 Q HA 0.303 4.643 4.340 -0.000 0.000 0.259 231 Q C -0.478 175.334 176.000 -0.313 0.000 0.998 231 Q CA -0.341 55.319 55.803 -0.238 0.000 0.923 231 Q CB 1.605 30.229 28.738 -0.191 0.000 1.196 231 Q HN 0.682 nan 8.270 nan 0.000 0.416 232 L N 0.326 121.507 121.223 -0.070 0.000 2.454 232 L HA 0.495 4.835 4.340 -0.000 0.000 0.256 232 L C 1.181 178.041 176.870 -0.017 0.000 1.136 232 L CA 0.316 55.164 54.840 0.014 0.000 0.804 232 L CB 0.944 43.074 42.059 0.117 0.000 1.181 232 L HN 0.978 nan 8.230 nan 0.000 0.469 233 G N -0.773 108.031 108.800 0.008 0.000 2.336 233 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.194 233 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.194 233 G C 0.880 175.776 174.900 -0.006 0.000 0.999 233 G CA 0.024 45.123 45.100 -0.001 0.000 0.669 233 G HN 1.276 nan 8.290 nan 0.000 0.482 234 G N -0.235 108.555 108.800 -0.016 0.000 2.451 234 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 234 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 234 G C 0.936 175.821 174.900 -0.025 0.000 1.033 234 G CA 1.269 46.361 45.100 -0.014 0.000 0.633 234 G HN 1.831 nan 8.290 nan 0.000 0.537 235 S N 1.180 116.866 115.700 -0.025 0.000 2.945 235 S HA 0.741 5.211 4.470 -0.000 0.000 0.227 235 S C 0.296 174.874 174.600 -0.036 0.000 1.353 235 S CA 0.875 59.060 58.200 -0.024 0.000 1.236 235 S CB 0.230 63.422 63.200 -0.015 0.000 1.069 235 S HN 1.888 nan 8.310 nan 0.000 0.509 236 A N 1.235 124.022 122.820 -0.055 0.000 2.550 236 A HA 0.532 4.851 4.320 -0.000 0.000 0.295 236 A C -0.588 176.931 177.584 -0.109 0.000 1.001 236 A CA -1.051 50.943 52.037 -0.071 0.000 0.660 236 A CB 0.643 19.601 19.000 -0.071 0.000 1.308 236 A HN 0.381 nan 8.150 nan 0.000 0.426 237 R N 0.492 120.929 120.500 -0.105 0.000 2.538 237 R HA 0.232 4.572 4.340 -0.000 0.000 0.282 237 R C 1.389 177.546 176.300 -0.238 0.000 1.009 237 R CA 1.110 57.131 56.100 -0.131 0.000 1.063 237 R CB 0.422 30.667 30.300 -0.093 0.000 0.945 237 R HN 1.112 nan 8.270 nan 0.000 0.414 238 G N 1.871 110.475 108.800 -0.326 0.000 2.598 238 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 238 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 238 G C 0.137 174.616 174.900 -0.702 0.000 1.131 238 G CA 0.432 45.098 45.100 -0.724 0.000 0.785 238 G HN 0.525 nan 8.290 nan 0.000 0.539 239 S N -0.980 114.543 115.700 -0.295 0.000 2.548 239 S HA 0.655 5.125 4.470 -0.000 0.000 0.276 239 S C -1.029 173.529 174.600 -0.070 0.000 1.129 239 S CA -0.916 57.201 58.200 -0.139 0.000 0.931 239 S CB 1.686 64.854 63.200 -0.054 0.000 1.068 239 S HN 0.273 nan 8.310 nan 0.000 0.480 240 R N 4.041 124.528 120.500 -0.021 0.000 2.468 240 R HA 0.573 4.912 4.340 -0.000 0.000 0.302 240 R C -1.732 174.608 176.300 0.067 0.000 1.041 240 R CA -0.432 55.676 56.100 0.014 0.000 0.899 240 R CB 0.980 31.286 30.300 0.010 0.000 1.167 240 R HN 0.496 nan 8.270 nan 0.000 0.483 241 V N 5.596 125.561 119.914 0.085 0.000 2.498 241 V HA 0.411 4.530 4.120 -0.000 0.000 0.279 241 V C -0.375 175.813 176.094 0.156 0.000 1.048 241 V CA -0.596 61.798 62.300 0.156 0.000 0.967 241 V CB 1.248 33.163 31.823 0.153 0.000 0.988 241 V HN 0.558 nan 8.190 nan 0.000 0.473 242 L N 3.741 125.087 121.223 0.205 0.000 2.422 242 L HA 0.569 4.908 4.340 -0.000 0.000 0.264 242 L C -0.568 176.434 176.870 0.220 0.000 0.984 242 L CA -0.223 54.724 54.840 0.178 0.000 0.819 242 L CB 2.149 44.289 42.059 0.135 0.000 1.330 242 L HN 0.693 nan 8.230 nan 0.000 0.410 243 D N 3.601 124.111 120.400 0.183 0.000 2.428 243 D HA 0.196 4.836 4.640 -0.000 0.000 0.221 243 D C 0.938 177.287 176.300 0.082 0.000 1.123 243 D CA -0.234 53.846 54.000 0.134 0.000 0.869 243 D CB 1.002 41.871 40.800 0.115 0.000 1.032 243 D HN 0.504 nan 8.370 nan 0.000 0.506 244 R N 2.303 122.849 120.500 0.076 0.000 2.154 244 R HA -0.204 4.136 4.340 -0.000 0.000 0.248 244 R C 1.460 177.793 176.300 0.055 0.000 1.155 244 R CA 1.600 57.743 56.100 0.071 0.000 0.979 244 R CB 0.043 30.390 30.300 0.078 0.000 0.869 244 R HN 0.447 nan 8.270 nan 0.000 0.452 245 A N 1.636 124.480 122.820 0.040 0.000 2.353 245 A HA -0.033 4.286 4.320 -0.000 0.000 0.218 245 A C 1.355 178.963 177.584 0.040 0.000 1.760 245 A CA 0.382 52.443 52.037 0.040 0.000 0.638 245 A CB -0.558 18.463 19.000 0.035 0.000 1.280 245 A HN 0.226 nan 8.150 nan 0.000 0.511 246 N N 1.493 120.214 118.700 0.035 0.000 2.659 246 N HA -0.124 4.616 4.740 -0.000 0.000 0.194 246 N C -0.532 175.005 175.510 0.045 0.000 1.140 246 N CA 0.785 53.858 53.050 0.039 0.000 0.936 246 N CB -0.713 37.796 38.487 0.037 0.000 0.970 246 N HN 0.425 nan 8.380 nan 0.000 0.449 247 N N 0.432 119.162 118.700 0.051 0.000 2.580 247 N HA -0.199 4.541 4.740 -0.000 0.000 0.301 247 N C -1.069 174.474 175.510 0.055 0.000 1.276 247 N CA 0.642 53.724 53.050 0.054 0.000 0.711 247 N CB -0.398 38.117 38.487 0.045 0.000 0.978 247 N HN 0.154 nan 8.380 nan 0.000 0.538 248 V N 1.587 121.542 119.914 0.069 0.000 2.871 248 V HA 0.198 4.318 4.120 -0.000 0.000 0.283 248 V C -0.109 176.033 176.094 0.080 0.000 1.422 248 V CA -0.839 61.499 62.300 0.065 0.000 0.943 248 V CB 1.914 33.772 31.823 0.058 0.000 1.125 248 V HN 0.534 nan 8.190 nan 0.000 0.440 249 E N 4.382 124.620 120.200 0.063 0.000 2.410 249 E HA 0.565 4.914 4.350 -0.000 0.000 0.255 249 E C -0.908 175.726 176.600 0.057 0.000 1.194 249 E CA -0.191 56.247 56.400 0.064 0.000 0.955 249 E CB 0.932 30.658 29.700 0.044 0.000 0.988 249 E HN 0.677 nan 8.360 nan 0.000 0.461 250 L N 0.000 121.253 121.223 0.049 0.000 2.949 250 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 250 L CA 0.000 54.855 54.840 0.025 0.000 0.813 250 L CB 0.000 42.064 42.059 0.008 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502